GENERAL INFO

Title: 000117482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 F 15
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1840.57746593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2567 2.5188 -0.6962 3.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6215 -135.5501 -137.9289 10.9950 -3.4092 1.2406

JOB |

Energies

Energy Value Units
SCF Done: -1840.57739707 Eh
Zero-point correction 0.120429 Eh
Thermal correction to Energy 0.144495 Eh
Thermal correction to Enthalpy 0.145439 Eh
Thermal correction to Gibbs Free Energy 0.066608 Eh
Sum of electronic and zero-point Energies -1840.456968 Eh
Sum of electronic and thermal Energies -1840.432902 Eh
Sum of electronic and thermal Enthalpies -1840.431958 Eh
Sum of electronic and thermal Free Energies -1840.510789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2656 1.9436 1.7335 3.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2527 -134.8796 -138.6861 -8.4785 -7.9211 0.1714

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